#------------------------------------------------------------------------------
#$Date: 2018-05-03 12:49:50 +0300 (Thu, 03 May 2018) $
#$Revision: 207638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/06/2300633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300633
loop_
_publ_author_name
'Grzechnik, Andrzej'
'Meven, Martin'
'Friese, Karen'
_publ_section_title
;
 Single-crystal neutron diffraction in diamond anvil cells with hot
 neutrons
;
_journal_coeditor_code           PD5100
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              351
_journal_page_last               356
_journal_paper_doi               10.1107/S1600576718000997
_journal_volume                  51
_journal_year                    2018
_chemical_formula_sum            'Fe4 Mn Si3'
_chemical_formula_weight         362.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.800(10)
_cell_length_b                   6.800(10)
_cell_length_c                   4.75(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      36
_cell_measurement_theta_min      33
_cell_volume                     190.2(16)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.76
_diffrn_measured_fraction_theta_max 0.63
_diffrn_measurement_device       'Huber diffractometer'
_diffrn_measurement_device_type  4-circle
_diffrn_measurement_method       omega
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.17
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            831
_diffrn_reflns_theta_full        39.34
_diffrn_reflns_theta_max         48.68
_diffrn_reflns_theta_min         5.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.016
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.3306
_exptl_crystal_description       0.2
_exptl_crystal_F_000             95.315
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.9
_refine_diff_density_max         2.66
_refine_diff_density_min         -2.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.15
_refine_ls_number_constraints    0
_refine_ls_number_parameters     12
_refine_ls_number_reflns         60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                52
_reflns_number_total             60
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            pd5100sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 6c;-2'
_cod_original_formula_sum        'Fe4 Mn1 Si3'
_cod_database_code               2300633
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 y,x,-z+1/2
8 x-y,-y,-z+1/2
9 -x,-x+y,-z+1/2
10 -y,-x,-z
11 -x+y,y,-z
12 x,x-y,-z
13 -x,-y,-z
14 y,-x+y,-z
15 x-y,x,-z
16 x,y,-z+1/2
17 -y,x-y,-z+1/2
18 -x+y,-x,-z+1/2
19 -y,-x,z+1/2
20 -x+y,y,z+1/2
21 x,x-y,z+1/2
22 y,x,z
23 x-y,-y,z
24 -x,-x+y,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Mn Mn1 0.7577(16) 0.7577(16) 0.25 0.017(5) Uani d 0.30(3)
Fe Fe1 0.7577(16) 0.7577(16) 0.25 0.017(5) Uani d 0.70(3)
Fe Fe2 0.666667 0.333333 0 0.0101(19) Uani d 1
Si Si1 0.3997(16) 0.3997(16) 0.25 0.011(6) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Mn1 0.022(5) 0.022(5) 0.009(11) 0.012(5) 0 0 Mn
Fe1 0.022(5) 0.022(5) 0.009(11) 0.012(5) 0 0 Fe
Fe2 0.0105(18) 0.0105(18) 0.009(4) 0.0052(9) 0 0 Fe
Si1 0.011(5) 0.011(5) 0.011(13) 0.006(5) 0 0 Si
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Mn -3.730 International_Tables_Vol_C
Fe 9.450 International_Tables_Vol_C
Si 4.149 International_Tables_Vol_C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 Mn1 2_765 2.853(18)
Mn1 Mn1 3_675 2.853(18)
Mn1 Mn1 5_564 2.89(3)
Mn1 Mn1 5_565 2.89(3)
Mn1 Mn1 6_654 2.89(3)
Mn1 Mn1 6_655 2.89(3)
Mn1 Fe1 . 0
Mn1 Fe1 2_765 2.853(18)
Mn1 Fe1 3_675 2.853(18)
Mn1 Fe1 5_564 2.89(3)
Mn1 Fe1 5_565 2.89(3)
Mn1 Fe1 6_654 2.89(3)
Mn1 Fe1 6_655 2.89(3)
Mn1 Fe2 . 2.887(16)
Mn1 Fe2 4_665 2.887(16)
Mn1 Fe2 13_665 2.887(16)
Mn1 Fe2 16_555 2.887(16)
Mn1 Si1 . 2.435(15)
Mn1 Si1 2_665 2.37(2)
Mn1 Si1 3_665 2.37(2)
Mn1 Si1 4_664 2.61(4)
Mn1 Si1 4_665 2.61(4)
Fe1 Fe1 2_765 2.853(18)
Fe1 Fe1 3_675 2.853(18)
Fe1 Fe1 5_564 2.89(3)
Fe1 Fe1 5_565 2.89(3)
Fe1 Fe1 6_654 2.89(3)
Fe1 Fe1 6_655 2.89(3)
Fe1 Fe2 . 2.887(16)
Fe1 Fe2 4_665 2.887(16)
Fe1 Fe2 13_665 2.887(16)
Fe1 Fe2 16_555 2.887(16)
Fe1 Si1 . 2.435(15)
Fe1 Si1 2_665 2.37(2)
Fe1 Si1 3_665 2.37(2)
Fe1 Si1 4_664 2.61(4)
Fe1 Si1 4_665 2.61(4)
Fe2 Fe2 16_554 2.38(4)
Fe2 Fe2 16_555 2.38(4)
Fe2 Si1 . 2.393(15)
Fe2 Si1 2_655 2.393(18)
Fe2 Si1 3_665 2.393(16)
Fe2 Si1 4_664 2.393(15)
Fe2 Si1 5_554 2.393(16)
Fe2 Si1 6_654 2.393(18)
Si1 Si1 4_664 2.74(4)
Si1 Si1 4_665 2.74(4)

_cod_database_fobs_code 2300633
